GENERAL INFO

Title: 000087464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 O 3 P 1 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1055.16693921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7520 -2.3780 3.7722 5.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4517 -75.1127 -85.2397 -1.5762 5.8819 4.2907

JOB |

Energies

Energy Value Units
SCF Done: -1055.16692828 Eh
Zero-point correction 0.197160 Eh
Thermal correction to Energy 0.214484 Eh
Thermal correction to Enthalpy 0.215428 Eh
Thermal correction to Gibbs Free Energy 0.150971 Eh
Sum of electronic and zero-point Energies -1054.969768 Eh
Sum of electronic and thermal Energies -1054.952445 Eh
Sum of electronic and thermal Enthalpies -1054.951500 Eh
Sum of electronic and thermal Free Energies -1055.015957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8542 1.2829 4.2029 5.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0961 -73.6549 -86.3632 -0.0762 -6.7810 -1.1080

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